2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide

C26H33N3O3 — CID 27852327

IUPAC2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)CN1CCN(C(=O)CCC(=O)c2cc(C)ccc2C)CC1
InChIInChI=1S/C26H33N3O3/c1-4-21-7-5-6-8-23(21)27-25(31)18-28-13-15-29(16-14-28)26(32)12-11-24(30)22-17-19(2)9-10-20(22)3/h5-10,17H,4,11-16,18H2,1-3H3,(H,27,31)
InChIKeyDHPLVYBVEXTOIP-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.61
Rot. Bonds8

About 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide

2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide (PubChem CID 27852327) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
PubChem CID27852327
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)CN1CCN(C(=O)CCC(=O)c2cc(C)ccc2C)CC1
InChIInChI=1S/C26H33N3O3/c1-4-21-7-5-6-8-23(21)27-25(31)18-28-13-15-29(16-14-28)26(32)12-11-24(30)22-17-19(2)9-10-20(22)3/h5-10,17H,4,11-16,18H2,1-3H3,(H,27,31)
InChIKeyDHPLVYBVEXTOIP-UHFFFAOYSA-N
XLogP3.61
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-methylacetamide
CID 78803734
N-(2-ethylphenyl)-2-(4-hexanoylpiperazin-1-yl)acetamide
CID 60522003
2-[4-(6-acetamidohexanoyl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 39439879
N-(2-ethylphenyl)-2-[4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 24678044
2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 9436502
N-(2-ethylphenyl)-2-[4-[2-(methylamino)acetyl]piperazin-1-yl]acetamide;hydrochloride
CID 120703347
N-(2,5-dimethylphenyl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 55432044
N-(2-ethylphenyl)-2-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 9022461
2-[4-[3-(2,3-dimethylphenoxy)propanoyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 31998704
4-(4-acetylpiperazin-1-yl)-N-(2-ethylphenyl)-4-oxobutanamide
CID 7603287
N-(2-ethylphenyl)-2-[4-(3-oxo-3-piperazin-1-ylpropyl)piperazin-1-yl]acetamide;dihydrochloride
CID 120982304
2-[4-(3-aminobutanoyl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 119833554

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide?
The IUPAC name of 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide (CID 27852327) is 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide?
The canonical SMILES for 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide is CCc1ccccc1NC(=O)CN1CCN(C(=O)CCC(=O)c2cc(C)ccc2C)CC1.
What is the InChIKey of 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide?
The InChIKey is DHPLVYBVEXTOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-4-21-7-5-6-8-23(21)27-25(31)18-28-13-15-29(16-14-28)26(32)12-11-24(30)22-17-19(2)9-10-20(22)3/h5-10,17H,4,11-16,18H2,1-3H3,(H,27,31).
What are the key properties of 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide?
2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide has a molecular weight of 435.57 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 27852327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).